GENERAL INFO

Title: 000106912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.778504537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 -1.7966 -0.9987 2.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8988 -81.5044 -90.8736 -8.0125 0.9278 -1.1033

JOB |

Energies

Energy Value Units
SCF Done: -940.778534902 Eh
Zero-point correction 0.282158 Eh
Thermal correction to Energy 0.299305 Eh
Thermal correction to Enthalpy 0.300249 Eh
Thermal correction to Gibbs Free Energy 0.235266 Eh
Sum of electronic and zero-point Energies -940.496377 Eh
Sum of electronic and thermal Energies -940.479230 Eh
Sum of electronic and thermal Enthalpies -940.478286 Eh
Sum of electronic and thermal Free Energies -940.543268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 -1.5899 -1.2347 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9857 -80.8931 -91.0721 -7.0089 0.2052 0.1206

Report data Creative Commons License
This HTML file Creative Commons License